Molecule ID: mol37611
SMILES: C[C@@]12C[C@@H](C(=O)O)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CCC1(O)C(=O)O2
InChI: InChI=1S/C17H22O7/c1-15-7-10(12(18)19)23-13(20)8(15)3-5-16(2)11(15)9-4-6-17(16,22)14(21)24-9/h8-11,22H,3-7H2,1-2H3,(H,18,19)/t8-,9+,10-,11-,15+,16+,17?/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.50 | QSARToolbox | 0 » -1 |